2-acetamido-3-methyl-N-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide

• ChemBase ID: 369970
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: c12c(OC(C2)CNC(=O)C(NC(=O)C)C(C)C)ccc(c1)c1nccnc1
• Canonical SMILES: CC(=O)NC(C(=O)NCC1Cc2c(O1)ccc(c2)c1cnccn1)C(C)C
• InChI: InChI=1S/C20H24N4O3/c1-12(2)19(24-13(3)25)20(26)23-10-16-9-15-8-14(4-5-18(15)27-16)17-11-21-6-7-22-17/h4-8,11-12,16,19H,9-10H2,1-3H3,(H,23,26)(H,24,25)
• InChIKey: WBZBFKVDSPYUDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-3-methyl-N-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide
• IUPAC Traditional name: 2-acetamido-3-methyl-N-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide
• Synonyms: N~2~-acetyl-N~1~-{[5-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}valinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.740771
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8857937
• LogD (pH = 7.4): 0.88579816
• Log P: 0.8858
• Molar Refractivity: 99.638 cm^3
• Polarizability: 40.26006 Å^3
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.61
• LOG S: -3.37
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 5